# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b4149d17-35ed-42e0-bf83-80c3663baabc/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for DySbPt / F-43m (216) / materials id 16327](https://mdr.nims.go.jp/datasets/0a3ba590-3653-4a07-961c-4db052323355) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.257343165000000, 3.257343165000000 ] # a - [ 3.257343165000000, 0.000000000000000, 3.257343165000000 ] # b - [ 3.257343165000000, 3.257343165000000, 0.000000000000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Dy # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 162.500000 - symbol: Pt # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.153499332023864, 0.153499332023864, 0.153499332023864 ] # a* - [ 0.153499332023864, -0.153499332023864, 0.153499332023864 ] # b* - [ 0.153499332023864, 0.153499332023864, -0.153499332023864 ] # c*unit_cell: lattice: - [ 6.514686330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.514686330000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 6.514686330000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Dy # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Pt # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 9 - symbol: Pt # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 9supercell: lattice: - [ 13.029372660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.029372660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.029372660000000 ] # c points: - symbol: Sb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 1 - 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